Yes good idea, I added a comment at the bottom but it does explicitly say that at the top.
On Tue, 25 Feb 2020 at 08:43, nicepeopleproject <[email protected]> wrote: > Thank you! > The documentation for the ShortestPathFingerprinter class says "Fingerprints > allow for a fast screening step to exclude candidates for a substructure > search in a database. They are also a means for determining the similarity > of chemical structures.". Perhaps it’s worth removing so that there are > no contradictions. > > чт, 20 февр. 2020 г. в 18:28, John Mayfield <[email protected]>: > >> I've added a warning in the doc, there was already a warning on MACCS 166 >> keys. >> >> https://github.com/cdk/cdk/commit/82cb4f8d49283e117696f40d09538c70790a18fd >> >> On Thu, 20 Feb 2020 at 15:20, John Mayfield <[email protected]> >> wrote: >> >>> *wrote :-) >>> >>> On Thu, 20 Feb 2020 at 15:20, John Mayfield <[email protected]> >>> wrote: >>> >>>> Only *Fingerprinter* or *ExtendedFingerprint* obey this transitivity >>>> property. >>>> >>>> Relevant post I wrong in 2015: >>>> https://nextmovesoftware.com/blog/2015/02/16/for-every-fingerprint-optimisation-there-is-an-equal-and-opposite-fingerprint-deterioration/ >>>> >>>> On Thu, 20 Feb 2020 at 10:44, nicepeopleproject < >>>> [email protected]> wrote: >>>> >>>>> Hello! >>>>> I'm trying to realize substructure search. As I understand, the >>>>> ShortestPathFingerprinter is suitable for this. I ran into the following >>>>> problem. I attach two file(in molecules.zip). when using butane.mol as >>>>> query, should find ciclopentane.mol. When i found BitSet for butane i got: >>>>> {115, 503, 540, 653, 893} >>>>> {115, 503, 542, 653, 893} - for ciclopentane. >>>>> So i cannot find ciclopentane. Is there a way to make it work? >>>>> >>>>> -- >>>>> С уважением, >>>>> Николаев Артём >>>>> _______________________________________________ >>>>> Cdk-user mailing list >>>>> [email protected] >>>>> https://lists.sourceforge.net/lists/listinfo/cdk-user >>>>> >>>> > > -- > С уважением, > Николаев Артём >
_______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
